相关论文: Occupation numbers in density-functional calculati…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
Density functional theory underlies the most successful and widely used numerical methods for electronic structure prediction of solids. However, it has the fundamental shortcoming that the universal density functional is unknown. In…
Density functional theory has been an essential analysis tool for both theoretical and experimental chemists since accurate hybrid functionals were developed. Here we propose a local hybrid method derived from the optimized effective…
Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…
We present here novel insight into exchange-correlation functionals in density functional theory, based on the viewpoint of optimal transport. We show that in the case of two electrons and in the semiclassical limit, the exact…
Popular density functionals for the exchange-correlation energy typically fail to reproduce the degeneracy of different ground states of open-shell atoms. As a remedy, functionals which explicitly depend on the current density have been…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
We present a formulation of the deformed oscillator algebra which leads to intermediate statistics as a continuous interpolation between the Bose-Einstein and Fermi-Dirac statistics. It is deduced that a generalized permutation or exchange…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
A central theme in current work in quantum information and quantum foundations is to see quantum mechanics as occupying one point in a space of possible theories, and to use this perspective to understand the special features and properties…
Two equations are constructed which reflect, for fermions moving independently in a spherical harmonic potential, a differential virial theorem and a relation between the turning points of kinetic energy and particle densities. These…
We consider the occupation area of spherical (fractional) Brownian motion, i.e. the area where the process is positive, and show that it is uniformly distributed. For the proof, we introduce a new simple combinatorial view on occupation…
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve…
This work focuses on Exchangeable Occupancy Models (EOM) and their relations with the Uniform Order Statistics Property (UOSP) for point processes in discrete time. As our main purpose, we show how definitions and results presented in…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…
Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in…
The nuclear energy density functional method at finite temperature is a useful tool for studies of nuclear structure at high excitation, and also for researches of nuclear matter involved in explosive stellar phenomena and neutron stars.…
Occupancy grids are the most common framework when it comes to creating a map of the environment using a robot. This paper studies occupancy grids from the motion planning perspective and proposes a mapping method that provides richer data…
The hard-core model can be used to understand the numbers of independent sets in graphs in extremal graph theory. The occupancy fraction, defined as the logarithmic derivative of the independence polynomial of a graph, is a key quantity in…